3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C8H14N4O2S — CID 59006414

IUPAC3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nnc2n1CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C8H14N4O2S/c1-7-9-10-8-3-4-11(15(2,13)14)5-6-12(7)8/h3-6H2,1-2H3
InChIKeyDKCKRXOIFXYOTA-UHFFFAOYSA-N
MW230.29 g/mol
LogP-0.60
Rot. Bonds1

About 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 59006414) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID59006414
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nnc2n1CCN(S(C)(=O)=O)CC2
InChIInChI=1S/C8H14N4O2S/c1-7-9-10-8-3-4-11(15(2,13)14)5-6-12(7)8/h3-6H2,1-2H3
InChIKeyDKCKRXOIFXYOTA-UHFFFAOYSA-N
XLogP-0.60
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 59006414) is 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cc1nnc2n1CCN(S(C)(=O)=O)CC2.
What is the InChIKey of 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is DKCKRXOIFXYOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-7-9-10-8-3-4-11(15(2,13)14)5-6-12(7)8/h3-6H2,1-2H3.
What are the key properties of 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 230.29 g/mol, XLogP of -0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-methylsulfonyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 59006414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).